Calculation of Wannier centers and spreads

Marcella Iannuzzi marci... at gmail.com
Wed Jul 15 10:53:48 CEST 2015


Dear Yannis, 

Probably the localisation algorithm requires many iterations to converge.
Are you sure that you need such a tight convergence for EPS_LOCALIZATION?
Did you check whether a less tight value really affects the results?
You can try to replace CRAZY with JACOBI, maybe it converges faster. 

regards
Marcella

On Saturday, July 11, 2015 at 1:06:49 PM UTC+2, iskarmou wrote:
>
> Dear all,
>
> I am simulating a mixture of H2O-CO2 and after 
> an equilibration period of 4 ps I am performing
> a productive run to calculate the system properties.
> Among these properties, I want to calculate
> Wannier centers and spreads.
> I am using the following method (I attach the corresponding part of the 
> input file):
>
>      &LOCALIZE
>
>      METHOD CRAZY
>      EPS_LOCALIZATION 1.0E-8
>
>      &PRINT
>         &WANNIER_CENTERS
>           &EACH
>             MD 1
>           &END EACH
>           IONS+CENTERS T
>           FORMAT XMOL
>           FILENAME ./ions+centers.xyz
>           COMMON_ITERATION_LEVELS               3
>         &END WANNIER_CENTERS
>
>         &WANNIER_SPREADS
>           &EACH
>             MD 1
>           &END EACH
>           FILENAME ./wannier-spreads
>           COMMON_ITERATION_LEVELS               3
>         &END WANNIER_SPREADS
>
>       &END PRINT
>     &END LOCALIZE
>
> However, the run is significantly slower in comparison with the
> previous runs, when I was not calculating Wannier centers and spreads.
> Is there any way, from a methodology and technical point (eg parameter 
> choice) of view, to speed up my calculation
> without losing the accuracy in the estimation of the Wannier centers?
>
> Thanks in advance
>
> Yannis Skarmoutsos
>
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